N-[(3S,4R)-1-(2-methoxyquinoline-4-carbonyl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 576329
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: N1(C(=O)c2c3c(nc(c2)OC)cccc3)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1cc(OC)nc2c1cccc2
• InChI: InChI=1S/C20H25N3O3/c1-4-7-14-11-23(12-18(14)21-13(2)24)20(25)16-10-19(26-3)22-17-9-6-5-8-15(16)17/h5-6,8-10,14,18H,4,7,11-12H2,1-3H3,(H,21,24)/t14-,18-/m1/s1
• InChIKey: DEKNTAMSXQLMPN-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(2-methoxyquinoline-4-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(2-methoxyquinoline-4-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[(2-methoxy-4-quinolinyl)carbonyl]-4-propyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.438587
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.204197
• LogD (pH = 7.4): 2.2042046
• Log P: 2.2042048
• Molar Refractivity: 99.2064 cm^3
• Polarizability: 39.350327 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.04
• LOG S: -3.53
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5